Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling Wenbo YuSirish Kaushik LakkarajuAlexander D. MacKerell Jr. OriginalPaper 08 March 2014 Pages: 491 - 507
The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators Mutasem O. TahaMaha HabashMohammad A. Khanfar OriginalPaper 08 March 2014 Pages: 509 - 547
QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: relationships between stability constants Vitaly Solov’evAlexandre VarnekAslan Tsivadze OriginalPaper 16 April 2014 Pages: 549 - 564
Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells Huei-Tang WangFadlilatul TaufanyJyh-Chiang Jiang OriginalPaper 18 April 2014 Pages: 565 - 575
Structure-based design, synthesis and biological evaluation of β-glucuronidase inhibitors Khalid M. KhanNida AmbreenMohammad Iqbal Choudhary OriginalPaper 27 April 2014 Pages: 577 - 585
MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design Nils OberhauserAlessandra NurissoPierre-Alain Carrupt OriginalPaper 29 April 2014 Pages: 587 - 596